3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one

C30H35N7O2 — CID 134819461

IUPAC3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cccc(-c2nc(C3NOC(=O)N3)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C30H35N7O2/c1-17(2)21-12-13-31-23(15-21)29-34-26-25(37(29)16-20-10-8-18(3)9-11-20)24(22-7-5-6-19(4)14-22)32-27(33-26)28-35-30(38)39-36-28/h5-7,12-15,17-18,20,28,36H,8-11,16H2,1-4H3,(H,35,38)
InChIKeyFWYXJCQCEYVRSH-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.06
Rot. Bonds6

About 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819461) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819461
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cccc(-c2nc(C3NOC(=O)N3)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C30H35N7O2/c1-17(2)21-12-13-31-23(15-21)29-34-26-25(37(29)16-20-10-8-18(3)9-11-20)24(22-7-5-6-19(4)14-22)32-27(33-26)28-35-30(38)39-36-28/h5-7,12-15,17-18,20,28,36H,8-11,16H2,1-4H3,(H,35,38)
InChIKeyFWYXJCQCEYVRSH-UHFFFAOYSA-N
XLogP6.06
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819461) is 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1cccc(-c2nc(C3NOC(=O)N3)nc3nc(-c4cc(C(C)C)ccn4)n(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is FWYXJCQCEYVRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-17(2)21-12-13-31-23(15-21)29-34-26-25(37(29)16-20-10-8-18(3)9-11-20)24(22-7-5-6-19(4)14-22)32-27(33-26)28-35-30(38)39-36-28/h5-7,12-15,17-18,20,28,36H,8-11,16H2,1-4H3,(H,35,38).
What are the key properties of 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 525.66 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-methylcyclohexyl)methyl]-6-(3-methylphenyl)-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).